4,4,5,5-tetramethyl-2-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]-1,3,2-dioxaborolane

C18H33BO2 — CID 164673675

About 4,4,5,5-tetramethyl-2-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]-1,3,2-dioxaborolane (PubChem CID 164673675) has the molecular formula C18H33BO2 and a molecular weight of 292.27 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]-1,3,2-dioxaborolane
• PubChem CID: 164673675
• Molecular Formula: C18H33BO2
• Molecular Weight: 292.27 g/mol
• Exact Mass: 292.26
• IUPAC Name: 4,4,5,5-tetramethyl-2-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]-1,3,2-dioxaborolane
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C/C1=C\CB1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C18H33BO2/c1-13(2)16-9-8-14(3)12-15(16)10-11-19-20-17(4,5)18(6,7)21-19/h10,13-14,16H,8-9,11-12H2,1-7H3/b15-10+/t14-,16+/m1/s1
• InChIKey: FTLZQEYOHCNXFE-AMKQFNALSA-N
• XLogP: 5.10
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	292.27
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]-1,3,2-dioxaborolane (CID 164673675) is 4,4,5,5-tetramethyl-2-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]-1,3,2-dioxaborolane is CC(C)[C@@H]1CC[C@@H](C)C/C1=C\CB1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]-1,3,2-dioxaborolane?

The InChIKey is FTLZQEYOHCNXFE-AMKQFNALSA-N. The full InChI is InChI=1S/C18H33BO2/c1-13(2)16-9-8-14(3)12-15(16)10-11-19-20-17(4,5)18(6,7)21-19/h10,13-14,16H,8-9,11-12H2,1-7H3/b15-10+/t14-,16+/m1/s1.

What are the key properties of 4,4,5,5-tetramethyl-2-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]-1,3,2-dioxaborolane has a molecular weight of 292.27 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 164673675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).